1-acetyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)piperidine-4-carboxamide

• ChemBase编号: 738629
• 分子式: C24H25F3N2O4
• 平均质量: 462.4615096
• 单一同位素质量: 462.17664195
• SMILES: N1(C(=O)C)CCC(C(=O)NCC2Oc3c(cc(c4cc(OC(F)(F)F)ccc4)cc3)C2)CC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C)NCC1Cc2c(O1)ccc(c2)c1cccc(c1)OC(F)(F)F
• InChI: InChI=1S/C24H25F3N2O4/c1-15(30)29-9-7-16(8-10-29)23(31)28-14-21-13-19-11-18(5-6-22(19)32-21)17-3-2-4-20(12-17)33-24(25,26)27/h2-6,11-12,16,21H,7-10,13-14H2,1H3,(H,28,31)
• InChIKey: SAVVEETWVSCUMP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-acetyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-acetyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)piperidine-4-carboxamide
• 别名: 1-acetyl-N-({5-[3-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-2-yl}methyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.345557
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.7289498
• LogD (pH = 7.4): 3.72895
• Log P: 3.72895
• 摩尔折射率: 111.0986 cm^3
• 极化性: 44.874256 Å^3
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.78
• LOG S: -6.32
• 极化表面积: 67.87 Å^2
• 可自由旋转的化学键: 5